03E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.28Å | |
| CAO | CAP | sing | 1.50Å | 1.59Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | CAR | sing | 1.54Å | 1.53Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAQ | CAO | sing | 1.54Å | 1.52Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAS | CAQ | sing | 1.54Å | 1.54Å | |
| CAS | CA | sing | 1.50Å | 1.54Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HASA | sing | 1.09Å | 1.10Å | |
| CAT | CAR | sing | 1.46Å | 1.55Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAT | HATA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CA | CAT | sing | 1.54Å | 1.55Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 122.1° | 120.1° |
| O | C | OXT | 110.9° | 120.0° |
| CAP | CAO | HAO | 108.7° | 108.9° |
| CAP | CAO | HAOA | 108.6° | 108.9° |
| CAO | CAP | CAR | 118.6° | 108.5° |
| CAO | CAP | HAP | 106.5° | 109.7° |
| CAP | CAO | CAQ | 111.9° | 112.5° |
| CAO | CAP | H12 | 106.5° | 109.6° |
| HAO | CAO | HAOA | 110.2° | 108.9° |
| HAO | CAO | CAQ | 108.7° | 108.9° |
| HAOA | CAO | CAQ | 108.7° | 108.8° |
| CAR | CAP | HAP | 106.5° | 109.6° |
| CAP | CAR | HAR | 106.5° | 108.9° |
| CAP | CAR | CAT | 118.8° | 112.4° |
| CAR | CAP | H12 | 106.5° | 109.6° |
| CAP | CAR | H13 | 106.5° | 108.9° |
| HAP | CAP | H12 | 112.3° | 109.7° |
| CAO | CAQ | HAQ | 107.6° | 108.8° |
| CAO | CAQ | HAQA | 107.6° | 108.8° |
| CAO | CAQ | CAS | 115.3° | 112.8° |
| HAQ | CAQ | HAQA | 111.3° | 108.7° |
| HAQ | CAQ | CAS | 107.6° | 108.8° |
| HAQA | CAQ | CAS | 107.6° | 108.7° |
| HAR | CAR | CAT | 106.5° | 108.9° |
| HAR | CAR | H13 | 112.3° | 108.9° |
| CAQ | CAS | CA | 116.8° | 112.5° |
| CAQ | CAS | HAS | 107.1° | 108.9° |
| CAQ | CAS | HASA | 107.1° | 108.9° |
| CA | CAS | HAS | 107.1° | 108.9° |
| CA | CAS | HASA | 107.1° | 108.9° |
| CAS | CA | C | 106.7° | 109.6° |
| CAS | CA | CAT | 112.6° | 108.5° |
| CAS | CA | N | 110.0° | 109.6° |
| HAS | CAS | HASA | 111.7° | 108.8° |
| CAR | CAT | HAT | 106.7° | 108.8° |
| CAR | CAT | HATA | 106.6° | 108.9° |
| CAR | CAT | CA | 118.3° | 112.4° |
| CAT | CAR | H13 | 106.5° | 108.8° |
| HAT | CAT | HATA | 112.1° | 108.9° |
| HAT | CAT | CA | 106.6° | 108.9° |
| HATA | CAT | CA | 106.6° | 108.9° |
| H | N | CA | 109.5° | 110.9° |
| H | N | H2 | 109.4° | 111.1° |
| C | CA | CAT | 106.2° | 109.6° |
| C | CA | N | 110.5° | 109.7° |
| CA | C | OXT | 126.9° | 119.9° |
| CAT | CA | N | 110.7° | 109.8° |
| CA | N | H2 | 109.5° | 111.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | CAS | 89.2° | 25.0° |
| O | C | CA | OXT | 176.3° | 180.0° |
| O | C | CA | CAT | 31.1° | 94.0° |
| O | C | CA | N | 151.3° | 145.4° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CAP | CAO | HAO | HAOA | 119.0° | 118.6° |
| CAP | CAO | HAO | CAQ | 122.0° | 123.0° |
| CAP | CAO | HAOA | CAQ | 122.0° | 122.9° |
| CAO | CAP | CAR | HAP | 120.0° | 119.8° |
| CAO | CAP | CAR | H12 | 120.0° | 119.7° |
| CAO | CAP | HAP | H12 | 116.2° | 120.5° |
| CAP | CAO | CAQ | HAQ | 154.0° | 79.2° |
| CAP | CAO | CAQ | HAQA | 34.0° | 162.5° |
| CAO | CAP | CAR | HAR | 114.4° | 40.8° |
| CAP | CAO | CAQ | CAS | 86.0° | 41.7° |
| CAO | CAP | CAR | CAT | 5.5° | 80.0° |
| CAO | CAP | CAR | H13 | 125.5° | 159.4° |
| HAO | CAO | HAOA | CAQ | 119.0° | 118.5° |
| HAO | CAO | CAP | CAR | 59.4° | 145.1° |
| HAO | CAO | CAP | HAP | 179.4° | 25.4° |
| HAO | CAO | CAQ | HAQ | 86.0° | 41.6° |
| HAO | CAO | CAQ | HAQA | 154.0° | 76.8° |
| HAO | CAO | CAQ | CAS | 34.0° | 162.5° |
| HAO | CAO | CAP | H12 | 60.5° | 95.2° |
| HAOA | CAO | CAP | CAR | 179.4° | 26.5° |
| HAOA | CAO | CAP | HAP | 60.6° | 93.2° |
| HAOA | CAO | CAQ | HAQ | 34.0° | 160.1° |
| HAOA | CAO | CAQ | HAQA | 86.0° | 41.8° |
| HAOA | CAO | CAQ | CAS | 154.0° | 79.0° |
| HAOA | CAO | CAP | H12 | 59.4° | 146.2° |
| CAR | CAP | HAP | H12 | 116.2° | 120.5° |
| CAR | CAP | CAO | CAQ | 60.6° | 94.2° |
| CAP | CAR | HAR | CAT | 127.7° | 122.9° |
| CAP | CAR | HAR | H13 | 116.2° | 118.6° |
| CAP | CAR | CAT | H13 | 120.0° | 120.7° |
| CAP | CAR | CAT | HAT | 171.3° | 177.3° |
| CAP | CAR | CAT | HATA | 51.3° | 58.7° |
| CAP | CAR | CAT | CA | 68.7° | 62.0° |
| HAP | CAP | CAO | CAQ | 59.4° | 146.1° |
| HAP | CAP | CAR | HAR | 5.6° | 79.0° |
| HAP | CAP | CAR | CAT | 125.6° | 160.2° |
| HAP | CAP | CAR | H13 | 114.5° | 39.6° |
| CAO | CAQ | HAQ | HAQA | 117.6° | 118.4° |
| CAO | CAQ | HAQ | CAS | 124.8° | 123.3° |
| CAO | CAQ | HAQA | CAS | 124.8° | 123.3° |
| CAO | CAQ | CAS | CA | 68.8° | 41.7° |
| CAO | CAQ | CAS | HAS | 51.2° | 79.1° |
| CAO | CAQ | CAS | HASA | 171.1° | 162.5° |
| CAQ | CAO | CAP | H12 | 179.5° | 25.6° |
| HAQ | CAQ | HAQA | CAS | 117.6° | 118.3° |
| HAQ | CAQ | CAS | CA | 171.2° | 162.6° |
| HAQ | CAQ | CAS | HAS | 68.8° | 41.8° |
| HAQ | CAQ | CAS | HASA | 51.2° | 76.7° |
| HAQA | CAQ | CAS | CA | 51.1° | 79.1° |
| HAQA | CAQ | CAS | HAS | 171.1° | 160.1° |
| HAQA | CAQ | CAS | HASA | 68.9° | 41.6° |
| HAR | CAR | CAT | H13 | 120.0° | 118.6° |
| HAR | CAR | CAT | HAT | 68.7° | 62.0° |
| HAR | CAR | CAT | HATA | 171.3° | 179.5° |
| HAR | CAR | CAT | CA | 51.3° | 58.8° |
| HAR | CAR | CAP | H12 | 125.6° | 160.5° |
| CAQ | CAS | CA | HAS | 120.0° | 120.8° |
| CAQ | CAS | CA | HASA | 120.0° | 120.8° |
| CAQ | CAS | HAS | HASA | 117.0° | 118.5° |
| CAQ | CAS | CA | C | 174.2° | 146.2° |
| CAQ | CAS | CA | CAT | 58.1° | 94.2° |
| CAQ | CAS | CA | N | 65.9° | 25.8° |
| CA | CAS | HAS | HASA | 116.9° | 118.5° |
| CAS | CA | CAT | CAR | 76.7° | 80.0° |
| CAS | CA | CAT | HAT | 163.2° | 159.3° |
| CAS | CA | CAT | HATA | 43.3° | 40.7° |
| CAS | CA | N | H | 180.0° | 180.0° |
| CAS | CA | C | CAT | 120.3° | 119.0° |
| CAS | CA | C | N | 119.5° | 120.4° |
| CAS | CA | CAT | N | 123.6° | 119.8° |
| CAS | CA | C | OXT | 94.5° | 155.0° |
| CAS | CA | N | H2 | 60.0° | 56.0° |
| HAS | CAS | CA | C | 54.2° | 93.1° |
| HAS | CAS | CA | CAT | 61.9° | 26.6° |
| HAS | CAS | CA | N | 174.1° | 146.5° |
| HASA | CAS | CA | C | 65.7° | 25.4° |
| HASA | CAS | CA | CAT | 178.1° | 145.0° |
| HASA | CAS | CA | N | 54.1° | 95.0° |
| CAR | CAT | HAT | HATA | 116.4° | 118.6° |
| CAR | CAT | HAT | CA | 127.2° | 122.8° |
| CAR | CAT | HATA | CA | 127.2° | 122.8° |
| CAR | CAT | CA | C | 166.8° | 160.3° |
| CAR | CAT | CA | N | 46.8° | 39.8° |
| CAT | CAR | CAP | H12 | 114.4° | 39.7° |
| HAT | CAT | HATA | CA | 116.4° | 118.6° |
| HAT | CAT | CA | C | 46.8° | 39.6° |
| HAT | CAT | CA | N | 73.2° | 80.9° |
| HAT | CAT | CAR | H13 | 51.3° | 56.6° |
| HATA | CAT | CA | C | 73.2° | 79.0° |
| HATA | CAT | CA | N | 166.8° | 160.5° |
| HATA | CAT | CAR | H13 | 68.7° | 62.0° |
| H | N | CA | C | 62.4° | 59.6° |
| H | N | CA | CAT | 54.9° | 60.9° |
| H | N | CA | H2 | 120.0° | 124.0° |
| C | CA | CAT | N | 120.0° | 120.5° |
| C | CA | N | H2 | 57.6° | 64.3° |
| CA | C | OXT | HXT | 176.7° | 180.0° |
| CAT | CA | C | OXT | 145.2° | 86.0° |
| CA | CAT | CAR | H13 | 171.3° | 177.4° |
| CAT | CA | N | H2 | 174.9° | 175.2° |
| N | CA | C | OXT | 25.0° | 34.6° |
| H12 | CAP | CAR | H13 | 5.6° | 80.9° |
